GCC
Summary
| Name: | [1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]-[(3S)-3-methylpiperazin-1-yl]methanone |
| Formula: | C26 H30 N6 O2 |
| Formal charge: | 0 |
| Formula weight: | 458.555 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | [1-(2-azanylpyrimidin-4-yl)-6-[2-(1-oxidanylcyclohexyl)ethynyl]indol-3-yl]-[(3~{S})-3-methylpiperazin-1-yl]methanone |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C26H30N6O2/c1-18-16-31(14-13-28-18)24(33)21-17-32(23-8-12-29-25(27)30-23)22-15-19(5-6-20(21)22)7-11-26(34)9-3-2-4-10-26/h5-6,8,12,15,17-18,28,34H,2-4,9-10,13-14,16H2,1H3,(H2,27,29,30)/t18-/m0/s1 |
| InChIKey | InChI | 1.03 | SYJOLNGRHPSSMR-SFHVURJKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN(CCN1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5 |
| SMILES | CACTVS | 3.385 | C[CH]1CN(CCN1)C(=O)c2cn(c3ccnc(N)n3)c4cc(ccc24)C#CC5(O)CCCCC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@H]1CN(CCN1)C(=O)c2cn(c3c2ccc(c3)C#CC4(CCCCC4)O)c5ccnc(n5)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1CN(CCN1)C(=O)c2cn(c3c2ccc(c3)C#CC4(CCCCC4)O)c5ccnc(n5)N |
